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IFLAB-ZINC05255553

 MMsINC code: MMs02085440
Type: Neutral
Formula: C21H21N3O3S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C#N)c1NC(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C21H21N3O3S/c1-27-21(26)24-9-8-16-17(11-22)20(28-18(16)12-24)23-19(25)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10H,2-5,8-9,12H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -6.0008  SlogP: 4.14169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224651  Sterimol/B1: 2.43038  Sterimol/B2: 2.55023  Sterimol/B3: 4.65285
  Sterimol/B4: 8.43871  Sterimol/L: 20.5439 
 
 Surface and Volume Properties
  Accessible surface: 660.507  Positive charged surface: 448.619  Negative charged surface: 211.888  Volume: 364.75
  Hydrophobic surface: 518.317  Hydrophilic surface: 142.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.